1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone

C9H12FN3O — CID 166788717

IUPAC1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C/C(=C/F)CN)c1
InChIInChI=1S/C9H12FN3O/c1-7(14)9-4-12-13(6-9)5-8(2-10)3-11/h2,4,6H,3,5,11H2,1H3/b8-2+
InChIKeyYBLJINFFSJYEDE-KRXBUXKQSA-N
MW197.21 g/mol
LogP0.90
Rot. Bonds4

About 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone

1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone (PubChem CID 166788717) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone
PubChem CID166788717
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C/C(=C/F)CN)c1
InChIInChI=1S/C9H12FN3O/c1-7(14)9-4-12-13(6-9)5-8(2-10)3-11/h2,4,6H,3,5,11H2,1H3/b8-2+
InChIKeyYBLJINFFSJYEDE-KRXBUXKQSA-N
XLogP0.90
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone (CID 166788717) is 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(C/C(=C/F)CN)c1.
What is the InChIKey of 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone?
The InChIKey is YBLJINFFSJYEDE-KRXBUXKQSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-7(14)9-4-12-13(6-9)5-8(2-10)3-11/h2,4,6H,3,5,11H2,1H3/b8-2+.
What are the key properties of 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone?
1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone has a molecular weight of 197.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 166788717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).